4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole

C12H13ClFN3O — CID 55071340

IUPAC4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole
SMILESFc1ccccc1OCCn1cc(CCCl)nn1
InChIInChI=1S/C12H13ClFN3O/c13-6-5-10-9-17(16-15-10)7-8-18-12-4-2-1-3-11(12)14/h1-4,9H,5-8H2
InChIKeyWQFMRKGMMVLKMB-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.28
Rot. Bonds6

About 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole

4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole (PubChem CID 55071340) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole
PubChem CID55071340
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole
SMILESFc1ccccc1OCCn1cc(CCCl)nn1
InChIInChI=1S/C12H13ClFN3O/c13-6-5-10-9-17(16-15-10)7-8-18-12-4-2-1-3-11(12)14/h1-4,9H,5-8H2
InChIKeyWQFMRKGMMVLKMB-UHFFFAOYSA-N
XLogP2.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole (CID 55071340) is 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole is Fc1ccccc1OCCn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole?
The InChIKey is WQFMRKGMMVLKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c13-6-5-10-9-17(16-15-10)7-8-18-12-4-2-1-3-11(12)14/h1-4,9H,5-8H2.
What are the key properties of 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole?
4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole has a molecular weight of 269.71 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[2-(2-fluorophenoxy)ethyl]triazole is sourced from PubChem (CID 55071340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).